3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione

C14H12N2S2 — CID 2816821

IUPAC3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione
SMILESCc1ccc(-n2cc(-c3cccs3)[nH]c2=S)cc1
InChIInChI=1S/C14H12N2S2/c1-10-4-6-11(7-5-10)16-9-12(15-14(16)17)13-3-2-8-18-13/h2-9H,1H3,(H,15,17)
InChIKeyGEMBXEXQCUAYKE-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.57
Rot. Bonds2

About 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione

3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione (PubChem CID 2816821) has the molecular formula C14H12N2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione
PubChem CID2816821
Molecular FormulaC14H12N2S2
Molecular Weight272.40 g/mol
Exact Mass272.04
IUPAC Name3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione
SMILESCc1ccc(-n2cc(-c3cccs3)[nH]c2=S)cc1
InChIInChI=1S/C14H12N2S2/c1-10-4-6-11(7-5-10)16-9-12(15-14(16)17)13-3-2-8-18-13/h2-9H,1H3,(H,15,17)
InChIKeyGEMBXEXQCUAYKE-UHFFFAOYSA-N
XLogP4.57
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione (CID 2816821) is 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione is Cc1ccc(-n2cc(-c3cccs3)[nH]c2=S)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione?
The InChIKey is GEMBXEXQCUAYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2/c1-10-4-6-11(7-5-10)16-9-12(15-14(16)17)13-3-2-8-18-13/h2-9H,1H3,(H,15,17).
What are the key properties of 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione?
3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione has a molecular weight of 272.40 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-thiophen-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 2816821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).